A cloud platform for atomic pair distribution function analysis: PDFitc

A cloud web platform for analysis and interpretation of atomic pair distribution function (PDF) data (PDFitc) is described. The platform is able to host applications for PDF analysis to help researchers study the local and nanoscale structure of nanostructured materials. The applications are designed to be powerful and easy to use and can, and will, be extended over time through community adoption and development. The currently available PDF analysis applications, structureMining, spacegroupMining and similarityMapping, are described. In the first and second the user uploads a single PDF and the application returns a list of best-fit candidate structures, and the most likely space group of the underlying structure, respectively. In the third, the user can upload a set of measured or calculated PDFs and the application returns a matrix of Pearson correlations, allowing assessment of the similarity between different data sets. structureMining is presented here as an example to show the easy-to-use workflow on PDFitc. In the future, as well as using the PDFitc applications for data analysis, it is hoped that the community will contribute their own codes and software to the platform.

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Atomic pair distribution function analysis of materials containing crystalline and amorphous phases

Zeitschrift für Kristallographie ◽

10.1524/zkri.2005.220.12_2005.1002 ◽

2005 ◽

Vol 220 (12/2005) ◽

Cited By ~ 21

Author(s):

Thomas Proffen ◽

Katharine L. Page ◽

Sylvia E. McLain ◽

Bjørn Clausen ◽

Timothy W. Darling ◽

...

Keyword(s):

Distribution Function ◽

Pair Distribution Function ◽

Function Analysis ◽

Amorphous Phases ◽

Atomic Pair Distribution Function ◽

Atomic Pair

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Exploring local disorder in fast oxygen ion conductors by atomic pair distribution function analysis

EPJ Web of Conferences ◽

10.1051/epjconf/201510401009 ◽

2015 ◽

Vol 104 ◽

pp. 01009

Author(s):

Michela Brunelli ◽

Monica Ceretti

Keyword(s):

Distribution Function ◽

Pair Distribution Function ◽

Function Analysis ◽

Atomic Pair Distribution Function ◽

Oxygen Ion ◽

Oxygen Ion Conductors ◽

Atomic Pair ◽

Local Disorder ◽

Ion Conductors

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Structure determination of molecular nanocomposites by combining pair distribution function analysis and solid-state NMR

RSC Advances ◽

10.1039/c4ra11470a ◽

2015 ◽

Vol 5 (12) ◽

pp. 8895-8902 ◽

Cited By ~ 5

Author(s):

E.-E. Bendeif ◽

A. Gansmuller ◽

K.-Y. Hsieh ◽

S. Pillet ◽

Th. Woike ◽

...

Keyword(s):

Distribution Function ◽

Solid State ◽

Solid State Nmr ◽

Pair Distribution Function ◽

Function Analysis ◽

Structural Characterisation ◽

Atomic Pair Distribution Function ◽

X Ray Scattering ◽

Atomic Pair

Total X-ray scattering coupled to atomic pair distribution function analysis (PDF) and solid state NMR allowed the identification and structural characterisation of isolated molecules and nanocrystals of sodium nitroprusside confined in mesoporous silica.

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Improved Models for Metallic Nanoparticle Cores from Atomic Pair Distribution Function (PDF) Analysis

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b05897 ◽

2018 ◽

Vol 122 (51) ◽

pp. 29498-29506 ◽

Cited By ~ 16

Author(s):

Soham Banerjee ◽

Chia-Hao Liu ◽

Jennifer D. Lee ◽

Anton Kovyakh ◽

Viktoria Grasmik ◽

...

Keyword(s):

Distribution Function ◽

Pair Distribution Function ◽

Metallic Nanoparticle ◽

Atomic Pair Distribution Function ◽

Atomic Pair ◽

Pdf Analysis

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Structural Analysis of Ligand Protected Smaller Metallic Nanocrystals by Atomic Pair Distribution Function Under Precession Electron Diffraction

10.26434/chemrxiv.8859572.v1 ◽

2019 ◽

Author(s):

M. Mozammel Hoque ◽

Sandra Vergara ◽

Partha P. Das ◽

Daniel Ugarte ◽

Ulises Santiago ◽

...

Keyword(s):

Distribution Function ◽

Electron Diffraction ◽

Pair Distribution Function ◽

Electron Diffraction Data ◽

Face Centered Cubic ◽

X Ray ◽

Atomic Pair Distribution Function ◽

Atomic Pair ◽

Pdf Analysis ◽

Precession Electron Diffraction

Atomic pair distribution function (PDF) analysis has been widely used to investigate nanocrystalline and structurally disordered materials. Experimental PDFs retrieved from electron diffraction (ePDF) in transmission electron microscopy (TEM) represent an attractive alternative to traditional PDF obtained from synchrotron X-ray sources, when employed on minute samples. Nonetheless, the inelastic scattering produced by the large dynamical effects of electron diffraction may obscure the interpretation of ePDF. In the present work, precession electron diffraction (PED-TEM) has been employed to obtain the ePDF of two different sub-monolayer samples ––lipoic acid protected (~ 4.5 nm) and hexanethiolated(~ 4.2 nm, ~ 400-kDa core mass) gold nanoparticles––randomly oriented and measured at both liquid-nitrogen and room temperatures, with high dynamic-range detection of a CMOS camera. The electron diffraction data were processed to obtain ePDFs which were subsequently compared with PDF of different ideal structure-models. The results demonstrate that the PED-ePDF data is sensitive to different crystalline structures such as monocrystalline (truncated octahedra) versus multiply-twinned (decahedra, icosahedra) structuresof the face-centered cubic gold lattice. The results indicate that PED reduces the residual from 46% to 29%; in addition, the combination of PED and low temperature further reduced the residual to 23%, which is comparable to X-ray PDF analysis. Furthermore, the inclusion of PED resulted in a better estimation of the coordination number from ePDF. To the best of our knowledge, the precessed electron-beam technique (PED) has not been previously applied to nanoparticles for analysis by the ePDF method.

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Chapter 3 The method of total scattering and atomic pair distribution function analysis

Underneath the Bragg Peaks, Structural Analysis of Complex Materials - Pergamon Materials Series ◽

10.1016/s1470-1804(03)80005-6 ◽

2003 ◽

pp. 55-99 ◽

Cited By ~ 2

Keyword(s):

Distribution Function ◽

Pair Distribution Function ◽

Function Analysis ◽

Total Scattering ◽

Atomic Pair Distribution Function ◽

Atomic Pair

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Atomic-Scale Structure of Substantially Disordered Minerals by High-Energy X-Ray Diffraction and Atomic Pair Distribution Function Analysis

Advanced Applications of Synchrotron Radiation in Clay Science ◽

10.1346/cms-wls-19-3 ◽

2014 ◽

Author(s):

Valeri Petkov

Keyword(s):

Distribution Function ◽

Pair Distribution Function ◽

Function Analysis ◽

High Energy ◽

Scale Structure ◽

Atomic Scale ◽

X Ray Diffraction ◽

X Ray ◽

Atomic Pair Distribution Function ◽

Atomic Pair

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Rapid-acquisition pair distribution function (RA-PDF) analysis

Journal of Applied Crystallography ◽

10.1107/s0021889803017564 ◽

2003 ◽

Vol 36 (6) ◽

pp. 1342-1347 ◽

Cited By ~ 384

Author(s):

Peter J. Chupas ◽

Xiangyun Qiu ◽

Jonathan C. Hanson ◽

Peter L. Lee ◽

Clare P. Grey ◽

...

Keyword(s):

Distribution Function ◽

Pair Distribution Function ◽

High Energy ◽

Data Sets ◽

Crystalline Materials ◽

Rapid Acquisition ◽

Atomic Pair Distribution Function ◽

Pdf Analysis ◽

Diffraction Patterns ◽

Counting Statistics

An image-plate (IP) detector coupled with high-energy synchrotron radiation was used for atomic pair distribution function (PDF) analysis, with high probed momentum transferQmax≤ 28.5 Å−1, from crystalline materials. Materials with different structural complexities were measured to test the validity of the quantitative data analysis. Experimental results are presented for crystalline Ni, crystalline α-AlF3, and the layered Aurivillius type oxides α-Bi4V2O11and γ-Bi4V1.7Ti0.3O10.85. Overall, the diffraction patterns show good counting statistics, with measuring time from one to tens of seconds. The PDFs obtained are of high quality. Structures may be refined from these PDFs, and the structural models are consistent with the published literature. Data sets from similar samples are highly reproducible.

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Structure of nanocrystalline MgFe2O4from X-ray diffraction, Rietveld and atomic pair distribution function analysis

Journal of Applied Crystallography ◽

10.1107/s0021889805024477 ◽

2005 ◽

Vol 38 (5) ◽

pp. 772-779 ◽

Cited By ~ 66

Author(s):

Milen Gateshki ◽

Valeri Petkov ◽

Swapan K. Pradhan ◽

Tom Vogt

Keyword(s):

Distribution Function ◽

Pair Distribution Function ◽

Structural Information ◽

Function Analysis ◽

Three Dimensional ◽

Structural Disorder ◽

Dimensional Structure ◽

Spinel Type ◽

Atomic Pair Distribution Function ◽

Atomic Pair

The three-dimensional structure of nanocrystalline magnesium ferrite, MgFe2O4, prepared by ball milling, has been determined using synchrotron radiation powder diffraction and employing both Rietveld and atomic pair distribution function (PDF) analysis. The nanocrystalline ferrite exhibits a very limited structural coherence length and a high degree of structural disorder. Nevertheless, the nanoferrite possesses a very well defined local atomic ordering that may be described in terms of a spinel-type structure with Mg2+and Fe3+ions almost randomly distributed over its tetrahedral and octahedral sites. The new structural information helps explain the material's unusual magnetic properties.

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